Published April 29, 2026
| Version v1.0
Dataset
Open
OKAXOO
Description
Excited state energies, ORCA output file and optimised ground state geometry of OKAXOO. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2010.11.129 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.096 |
| E(S2) SA-CASSCF / eV | 6.126 |
| E(T1) SA-CASSCF / eV | 3.779 |
| E(T2) SA-CASSCF / eV | 3.855 |
| f(S1) SA-CASSCF | 0.044233461 |
| f(S2) SA-CASSCF | 0.13987014 |
| E(S1) SC-NEVPT2 / eV | 4.281 |
| E(S2) SC-NEVPT2 / eV | 4.422 |
| E(T1) SC-NEVPT2 / eV | 3.663 |
| E(T2) SC-NEVPT2 / eV | 3.731 |
| f(S1) SC-NEVPT2 | 0.038381209 |
| f(S2) SC-NEVPT2 | 0.097753461 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OKAXOO |
| SMILES | CSC1=C(SC)SC(S1)=C1Sc2ccc(cc2S1)c1ccc(nc1)c1ccccn1 |
| InChI | InChI=1S/C22H16N2S6/c1-25-19-20(26-2)30-22(29-19)21-27-17-9-7-13(11-18(17)28-21)14-6-8-16(24-12-14)15-5-3-4-10-23-15/h3-12H,1-2H3 |
| Molecular Formula | C22 H16 N2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OKAXOO&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |